(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide

C20H26N2O2S2 — CID 102421610

IUPAC(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=S)N[C@@H](C)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H26N2O2S2/c1-14(2)19(20(25)21-16(4)17-8-6-5-7-9-17)22-26(23,24)18-12-10-15(3)11-13-18/h5-14,16,19,22H,1-4H3,(H,21,25)/t16-,19-/m0/s1
InChIKeyMSQRVQIAKIMCIO-LPHOPBHVSA-N
MW390.57 g/mol
LogP3.98
Rot. Bonds7

About (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide

(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide (PubChem CID 102421610) has the molecular formula C20H26N2O2S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide
PubChem CID102421610
Molecular FormulaC20H26N2O2S2
Molecular Weight390.57 g/mol
Exact Mass390.14
IUPAC Name(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide
SMILESCc1ccc(S(=O)(=O)N[C@H](C(=S)N[C@@H](C)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H26N2O2S2/c1-14(2)19(20(25)21-16(4)17-8-6-5-7-9-17)22-26(23,24)18-12-10-15(3)11-13-18/h5-14,16,19,22H,1-4H3,(H,21,25)/t16-,19-/m0/s1
InChIKeyMSQRVQIAKIMCIO-LPHOPBHVSA-N
XLogP3.98
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanamide
CID 25496727
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide
CID 126339303
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 11162537
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2R,3S)-2-methyl-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 10991221
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylbenzenesulfonamide
CID 101415402
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
(2S)-N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 92645807
N-(1-phenylethyl)benzenesulfonamide;hydrochloride
CID 70281153
N-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 26599279
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(1-phenylethyl)butanamide
CID 55334515
methyl 3-methyl-2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]butanoate
CID 101247522

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide?
The IUPAC name of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide (CID 102421610) is (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide.
What is the SMILES notation for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide?
The canonical SMILES for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide is Cc1ccc(S(=O)(=O)N[C@H](C(=S)N[C@@H](C)c2ccccc2)C(C)C)cc1.
What is the InChIKey of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide?
The InChIKey is MSQRVQIAKIMCIO-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H26N2O2S2/c1-14(2)19(20(25)21-16(4)17-8-6-5-7-9-17)22-26(23,24)18-12-10-15(3)11-13-18/h5-14,16,19,22H,1-4H3,(H,21,25)/t16-,19-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide?
(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide has a molecular weight of 390.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1S)-1-phenylethyl]butanethioamide is sourced from PubChem (CID 102421610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).